CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194818_s0_p7 (2537459)

Formula C₃₀H₄₅FN₈O₄

MW 600.74

InChIKey UGTXNBRDYYKNDQ-FONXPZNFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.61

logP 2.8927

PSA 222.1

MR 163.512

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.6332

PM7_Total_Energy_ev -7416.63771

PM7_Electronic_Energy_ev -81446.75579

PM7_Dipole_Debye 19.45827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.873

PM7_LUMO_Energy_ev -5.107

PM7_COSMO_Area_square_ang 567.43

PM7_COSMO_Volue_cubic_ang 769.16

PM7_Electron_Affinity_ev 5.107

PM7_Ionization_Energy_ev 13.873

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -9.49

PM7_Electronigativity_ev 9.49

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 10.273796486424823

OPENEYE_Name [amino-[[(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC)Cc2cccc(c2)F)[NH3+]

Canonical_SMILES CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](Cc1cccc(c1)F)NC(=O)[C@@H](Cc1ccccc1)[NH3+]

InChI 1/C30H43FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-20-11-7-12-21(31)16-20)39-27(41)22(32)17-19-9-5-4-6-10-19/h4-7,9-12,16,22-25H,2-3,8,13-15,17-18,32H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)(H4,34,35,36)/p+2/fC30H45FN8O4/h32,36-39H,33-35H2/q+2

InChI_3D 1S/C30H44FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-20-11-7-12-21(31)16-20)39-27(41)22(32)17-19-9-5-4-6-10-19/h4-7,9-12,16,22-25,36H,2-3,8,13-15,17-18,32,34-35H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)/p+1/t22-,23-,24-,25-/m1/s1

AuxInfo 1/1/N:18,21,22,1,2,3,4,23,5,6,7,8,24,25,26,9,19,20,10,11,12,28,27,30,29,13,14,16,15,17,43,34,32,31,33,38,35,37,36,39,40,42,41/E:(5,6)(9,10)(34,35)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;d17;s13;s17;s28;s16s27;s14s29;s15s30;s17s26;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.2643,8.7617,0;-.8675,1.5027,0;.8675,1.5027,0;-.2687,7.7617,0;-1.1341,9.2656,0;-2.0038,7.7643,0;0,2.0104,0;-1.134,7.2604,0;-2.0082,8.7694,0;3.232,9.8764,0;-1,4.0104,0;.866,5.5104,0;2.366,7.3764,0;7.732,9.7425,0;5.366,5.3764,0;0,3.0104,0;-1.134,5.5104,0;4.366,5.3764,0;3.366,5.3764,0;5.232,8.8764,0;2.366,5.3764,0;4.232,8.8764,0;6.232,8.8764,0;3.232,8.8764,0;-1,3.0104,0;-.134,5.5104,0;2.366,6.3764,0;7.232,10.6085,0;2.366,10.3764,0;8.732,9.7425,0;-2,3.0104,0;3.232,7.8764,0;-.134,4.5104,0;1.366,6.3764,0;7.232,8.8764,0;4.0981,10.3764,0;-1.866,4.5104,0;1.366,4.6444,0;1.5,7.8764,0;-2.8735,9.2707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.1694,9.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;.164,7.511,0;-1.1319,9.7656,0;-2.4364,7.5136,0;5.366,4.8764,0;5.366,5.8764,0;5.866,5.3764,0;0,3.5104,0;.5,3.0104,0;-1.134,5.0104,0;-1.634,5.5104,0;4.366,4.8764,0;4.366,5.8764,0;3.366,5.8764,0;3.366,4.8764,0;5.232,9.3764,0;5.232,8.3764,0;1.866,5.3764,0;2.366,4.8764,0;4.232,9.3764,0;4.232,8.3764,0;6.232,9.3764,0;6.232,8.3764,0;2.732,8.8764,0;-1,2.5104,0;-.134,6.0104,0;2.866,6.3764,0;6.732,10.6085,0;2.366,10.8764,0;1.933,10.1264,0;8.982,10.1755,0;8.982,9.3094,0;-2,2.5104,0;-2,3.5104,0;3.6651,7.6264,0;.299,4.2604,0;1.116,6.8094,0;7.482,8.4434,0;7.482,11.0415,0;-2.5,3.0104,0;

Duplicates CHEMBL5194818_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194818_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194818_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194818_s0_p7.sdf

Formula	C₃₀H₄₅FN₈O₄
MW	600.74
InChIKey	UGTXNBRDYYKNDQ-FONXPZNFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.61
logP	2.8927
PSA	222.1
MR	163.512
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.6332
PM7_Total_Energy_ev	-7416.63771
PM7_Electronic_Energy_ev	-81446.75579
PM7_Dipole_Debye	19.45827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.873
PM7_LUMO_Energy_ev	-5.107
PM7_COSMO_Area_square_ang	567.43
PM7_COSMO_Volue_cubic_ang	769.16
PM7_Electron_Affinity_ev	5.107
PM7_Ionization_Energy_ev	13.873
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-9.49
PM7_Electronigativity_ev	9.49
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	10.273796486424823
OPENEYE_Name	[amino-[[(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC)Cc2cccc(c2)F)[NH3+]
Canonical_SMILES	CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](Cc1cccc(c1)F)NC(=O)[C@@H](Cc1ccccc1)[NH3+]
InChI	1/C30H43FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-20-11-7-12-21(31)16-20)39-27(41)22(32)17-19-9-5-4-6-10-19/h4-7,9-12,16,22-25H,2-3,8,13-15,17-18,32H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)(H4,34,35,36)/p+2/fC30H45FN8O4/h32,36-39H,33-35H2/q+2
InChI_3D	1S/C30H44FN8O4/c1-2-3-13-24(28(42)37-23(26(33)40)14-8-15-36-30(34)35)38-29(43)25(18-20-11-7-12-21(31)16-20)39-27(41)22(32)17-19-9-5-4-6-10-19/h4-7,9-12,16,22-25,36H,2-3,8,13-15,17-18,32,34-35H2,1H3,(H2,33,40)(H,37,42)(H,38,43)(H,39,41)/p+1/t22-,23-,24-,25-/m1/s1
AuxInfo	1/1/N:18,21,22,1,2,3,4,23,5,6,7,8,24,25,26,9,19,20,10,11,12,28,27,30,29,13,14,16,15,17,43,34,32,31,33,38,35,37,36,39,40,42,41/E:(5,6)(9,10)(34,35)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s19;s15s20;s16s24;d17;s13;s17;s28;s16s27;s14s29;s15s30;s17s26;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.2643,8.7617,0;-.8675,1.5027,0;.8675,1.5027,0;-.2687,7.7617,0;-1.1341,9.2656,0;-2.0038,7.7643,0;0,2.0104,0;-1.134,7.2604,0;-2.0082,8.7694,0;3.232,9.8764,0;-1,4.0104,0;.866,5.5104,0;2.366,7.3764,0;7.732,9.7425,0;5.366,5.3764,0;0,3.0104,0;-1.134,5.5104,0;4.366,5.3764,0;3.366,5.3764,0;5.232,8.8764,0;2.366,5.3764,0;4.232,8.8764,0;6.232,8.8764,0;3.232,8.8764,0;-1,3.0104,0;-.134,5.5104,0;2.366,6.3764,0;7.232,10.6085,0;2.366,10.3764,0;8.732,9.7425,0;-2,3.0104,0;3.232,7.8764,0;-.134,4.5104,0;1.366,6.3764,0;7.232,8.8764,0;4.0981,10.3764,0;-1.866,4.5104,0;1.366,4.6444,0;1.5,7.8764,0;-2.8735,9.2707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.1694,9.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;.164,7.511,0;-1.1319,9.7656,0;-2.4364,7.5136,0;5.366,4.8764,0;5.366,5.8764,0;5.866,5.3764,0;0,3.5104,0;.5,3.0104,0;-1.134,5.0104,0;-1.634,5.5104,0;4.366,4.8764,0;4.366,5.8764,0;3.366,5.8764,0;3.366,4.8764,0;5.232,9.3764,0;5.232,8.3764,0;1.866,5.3764,0;2.366,4.8764,0;4.232,9.3764,0;4.232,8.3764,0;6.232,9.3764,0;6.232,8.3764,0;2.732,8.8764,0;-1,2.5104,0;-.134,6.0104,0;2.866,6.3764,0;6.732,10.6085,0;2.366,10.8764,0;1.933,10.1264,0;8.982,10.1755,0;8.982,9.3094,0;-2,2.5104,0;-2,3.5104,0;3.6651,7.6264,0;.299,4.2604,0;1.116,6.8094,0;7.482,8.4434,0;7.482,11.0415,0;-2.5,3.0104,0;
Duplicates	CHEMBL5194818_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194818_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194818_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194818_s0_p7.sdf